煤超分子结构的概念及其研究途径与方法

Concept of supramolecular structure of coal and its research approach, methodology

根据煤的组成及煤分子间作用力广泛存在的特征,提出煤分子间由于非共价键作用和分子识别而形成了超分子结构,并对煤超分子结构的主要研究内容、途径与方法进行了分析.认为,目前煤超分子结构的主要研究内容包含:①煤分子组成与结构;②煤分子间的作用;③煤分子识别;④煤超分子结构的表征及形成的物理化学机制.研究的途径与方法主要是在实验的基础上,对煤超分子结构的基本特征及其形成过程进行理论模拟,了解分子间作用力的协同及煤分子构型构象对煤超分子结构形成的作用.

On the basis of coal molecular component and noncovalent interaction in coal, the concept of coal supramolecular structure, which is formed by noncovalent interaction and molecular recognition, was proposed.The research contents, approach and methodology were discussed.The research contents include:① coal molecular components and their structure; ② the interaction among coal molecules; ③ coal molecular recognition; ④ characterization of coal supramolecular molecular and physical chemical mechanism for its formation.The research approach and methodology are the combination of experimental and modeling.Based on experimental results, the characteristics and formation process of coal will be revealed by molecular simulation, which can be used to understand the synergism effect of force among molecules and configuration and conformation of coal molecules on formation of coal supramolecular structure.